(3-bromo-2,3-diiodoprop-2-enyl) formate

C4H3BrI2O2 — CID 54454729

IUPAC(3-bromo-2,3-diiodoprop-2-enyl) formate
SMILESO=COCC(I)=C(Br)I
InChIInChI=1S/C4H3BrI2O2/c5-4(7)3(6)1-9-2-8/h2H,1H2
InChIKeyWXJPIVCMHDDQNS-UHFFFAOYSA-N
MW416.78 g/mol
LogP2.59
Rot. Bonds3

About (3-bromo-2,3-diiodoprop-2-enyl) formate

(3-bromo-2,3-diiodoprop-2-enyl) formate (PubChem CID 54454729) has the molecular formula C4H3BrI2O2 and a molecular weight of 416.78 g/mol. Its IUPAC name is (3-bromo-2,3-diiodoprop-2-enyl) formate.

Molecular Properties

Compound Name(3-bromo-2,3-diiodoprop-2-enyl) formate
PubChem CID54454729
Molecular FormulaC4H3BrI2O2
Molecular Weight416.78 g/mol
Exact Mass415.74
IUPAC Name(3-bromo-2,3-diiodoprop-2-enyl) formate
SMILESO=COCC(I)=C(Br)I
InChIInChI=1S/C4H3BrI2O2/c5-4(7)3(6)1-9-2-8/h2H,1H2
InChIKeyWXJPIVCMHDDQNS-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate
CID 54485328
2-oxopropyl formate
CID 10920454
(Z)-5-formyloxy-3,4-dimethylpent-3-enoic acid
CID 157349510
phosphanylmethyl formate
CID 59121577
[(Z)-3-bromobut-2-enyl] formate
CID 173084434
2-iodoethyl formate
CID 18329598
ethyl formate;methanol
CID 87496134
[(2Z,4Z)-2-methylhexa-2,4-dienyl] formate
CID 145290933
(E)-1,2-dibromo-1,2-diiodoethene
CID 23510618
2-bromoethyl formate;ethane
CID 143917074
[2-[4-[4-(2-formyloxyacetyl)phenyl]phenyl]-2-oxoethyl] formate
CID 134570990
prop-2-ynyl 2-formyloxyacetate
CID 54221202

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,3-diiodoprop-2-enyl) formate?
The IUPAC name of (3-bromo-2,3-diiodoprop-2-enyl) formate (CID 54454729) is (3-bromo-2,3-diiodoprop-2-enyl) formate.
What is the SMILES notation for (3-bromo-2,3-diiodoprop-2-enyl) formate?
The canonical SMILES for (3-bromo-2,3-diiodoprop-2-enyl) formate is O=COCC(I)=C(Br)I.
What is the InChIKey of (3-bromo-2,3-diiodoprop-2-enyl) formate?
The InChIKey is WXJPIVCMHDDQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrI2O2/c5-4(7)3(6)1-9-2-8/h2H,1H2.
What are the key properties of (3-bromo-2,3-diiodoprop-2-enyl) formate?
(3-bromo-2,3-diiodoprop-2-enyl) formate has a molecular weight of 416.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,3-diiodoprop-2-enyl) formate is sourced from PubChem (CID 54454729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).